sodium;dodecyl sulfate;4-oxopentanoic acid

C17H33NaO7S — CID 175169701

IUPACsodium;dodecyl sulfate;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.C5H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-4(6)2-3-5(7)8;/h2-12H2,1H3,(H,13,14,15);2-3H2,1H3,(H,7,8);/q;;+1/p-1
InChIKeyQZWXOMBPDIUCKG-UHFFFAOYSA-M
MW404.50 g/mol
LogP0.83
Rot. Bonds15

About sodium;dodecyl sulfate;4-oxopentanoic acid

sodium;dodecyl sulfate;4-oxopentanoic acid (PubChem CID 175169701) has the molecular formula C17H33NaO7S and a molecular weight of 404.50 g/mol. Its IUPAC name is sodium;dodecyl sulfate;4-oxopentanoic acid.

Molecular Properties

Compound Namesodium;dodecyl sulfate;4-oxopentanoic acid
PubChem CID175169701
Molecular FormulaC17H33NaO7S
Molecular Weight404.50 g/mol
Exact Mass404.18
IUPAC Namesodium;dodecyl sulfate;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.C5H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-4(6)2-3-5(7)8;/h2-12H2,1H3,(H,13,14,15);2-3H2,1H3,(H,7,8);/q;;+1/p-1
InChIKeyQZWXOMBPDIUCKG-UHFFFAOYSA-M
XLogP0.83
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

disodium;acetic acid;dodecyl sulfate;acetate
CID 172806476
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
sodium;dodecyl sulfate;ethaneperoxoic acid
CID 175510391
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;butanedioic acid;dioctyl sulfate;hydride
CID 174809362
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
sodium 5-oxohexyl sulfate
CID 175694794

Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl sulfate;4-oxopentanoic acid?
The IUPAC name of sodium;dodecyl sulfate;4-oxopentanoic acid (CID 175169701) is sodium;dodecyl sulfate;4-oxopentanoic acid.
What is the SMILES notation for sodium;dodecyl sulfate;4-oxopentanoic acid?
The canonical SMILES for sodium;dodecyl sulfate;4-oxopentanoic acid is CC(=O)CCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;dodecyl sulfate;4-oxopentanoic acid?
The InChIKey is QZWXOMBPDIUCKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C5H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-4(6)2-3-5(7)8;/h2-12H2,1H3,(H,13,14,15);2-3H2,1H3,(H,7,8);/q;;+1/p-1.
What are the key properties of sodium;dodecyl sulfate;4-oxopentanoic acid?
sodium;dodecyl sulfate;4-oxopentanoic acid has a molecular weight of 404.50 g/mol, XLogP of 0.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl sulfate;4-oxopentanoic acid is sourced from PubChem (CID 175169701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).